============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 12 0.840 -9.997 7.713 -4.193 -99.200 -91.000 PHE 21 1.000 -1.283 4.908 -0.457 -99.200 -91.000 HIS 23 0.900 -5.849 11.657 -7.572 -99.200 -91.000 HIS 30 0.900 -0.164 0.962 0.792 -99.200 -91.000 HIS 34 0.900 -0.477 -3.308 3.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eosA16 GLY 1 HA2 -0.01 -0.06 0.20 -0.51 4.01 3.64 2eosA16 GLY 1 HA3 -0.01 -0.03 0.19 -0.51 4.01 3.65 2eosA16 SER 2 H -0.01 0.19 0.13 -0.55 8.46 8.23 2eosA16 SER 2 HA -0.01 0.15 0.78 -0.75 4.49 4.65 2eosA16 SER 2 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 2eosA16 SER 2 HB3 -0.01 0.08 -0.17 -0.04 3.93 3.79 2eosA16 SER 3 H -0.01 0.19 0.16 -0.55 8.46 8.25 2eosA16 SER 3 HA -0.01 0.13 0.95 -0.75 4.49 4.80 2eosA16 SER 3 HB2 -0.02 0.02 0.12 -0.04 3.95 4.02 2eosA16 SER 3 HB3 -0.02 0.02 0.06 -0.04 3.93 3.96 2eosA16 GLY 4 H -0.01 0.09 0.12 -0.55 8.43 8.07 2eosA16 GLY 4 HA2 -0.01 0.15 0.48 -0.51 4.01 4.13 2eosA16 GLY 4 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.81 2eosA16 SER 5 H -0.01 0.17 0.02 -0.55 8.46 8.09 2eosA16 SER 5 HA -0.02 0.09 0.50 -0.75 4.49 4.31 2eosA16 SER 5 HB2 -0.01 0.00 -0.08 -0.04 3.95 3.82 2eosA16 SER 5 HB3 -0.01 -0.11 -0.04 -0.04 3.93 3.72 2eosA16 SER 6 H -0.01 0.22 -0.02 -0.55 8.46 8.10 2eosA16 SER 6 HA -0.01 0.15 0.73 -0.75 4.49 4.61 2eosA16 SER 6 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.93 2eosA16 SER 6 HB3 -0.01 0.04 0.17 -0.04 3.93 4.09 2eosA16 GLY 7 H -0.00 0.33 0.00 -0.55 8.43 8.22 2eosA16 GLY 7 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 2eosA16 GLY 7 HA3 0.01 0.06 0.36 -0.51 4.01 3.92 2eosA16 GLY 8 H 0.00 0.04 -0.33 -0.55 8.43 7.60 2eosA16 GLY 8 HA2 0.01 0.24 0.84 -0.51 4.01 4.59 2eosA16 GLY 8 HA3 -0.01 -0.01 0.26 -0.51 4.01 3.75 2eosA16 GLU 9 H 0.03 0.09 -0.10 -0.55 8.60 8.07 2eosA16 GLU 9 HA 0.02 0.01 0.31 -0.75 4.29 3.88 2eosA16 GLU 9 HB2 0.05 0.04 0.02 -0.04 2.09 2.15 2eosA16 GLU 9 HB3 0.03 0.02 -0.02 -0.04 1.99 1.97 2eosA16 GLU 9 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 2eosA16 GLU 9 HG3 0.02 -0.10 0.02 -0.04 2.34 2.23 2eosA16 LYS 10 H 0.03 0.10 -0.01 -0.55 8.42 7.99 2eosA16 LYS 10 HA 0.15 0.34 0.51 -0.75 4.32 4.57 2eosA16 LYS 10 HB2 0.01 -0.00 -0.00 -0.04 1.87 1.84 2eosA16 LYS 10 HB3 0.07 -0.13 -0.57 -0.04 1.79 1.12 2eosA16 LYS 10 HG2 -0.09 0.23 -0.32 -0.04 1.46 1.24 2eosA16 LYS 10 HG3 0.02 0.05 -0.37 -0.04 1.46 1.12 2eosA16 LYS 10 HD2 -0.00 -0.16 -0.03 -0.04 1.69 1.46 2eosA16 LYS 10 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 2eosA16 LYS 10 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.85 2eosA16 LYS 10 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 2eosA16 PRO 11 HA -0.04 0.06 0.34 -0.51 4.44 4.29 2eosA16 PRO 11 HB2 -0.30 0.01 0.06 -0.04 2.28 2.02 2eosA16 PRO 11 HB3 -0.05 -0.02 0.05 -0.04 2.02 1.95 2eosA16 PRO 11 HG2 0.20 0.03 -0.03 -0.04 2.03 2.19 2eosA16 PRO 11 HG3 0.10 -0.01 0.00 -0.04 2.03 2.08 2eosA16 PRO 11 HD2 0.26 0.47 0.17 -0.04 3.68 4.55 2eosA16 PRO 11 HD3 0.10 -0.06 -0.57 -0.04 3.65 3.08 2eosA16 TYR 12 H 0.25 0.09 -1.00 -0.55 8.29 7.07 2eosA16 TYR 12 HA 0.05 0.24 0.90 -0.75 4.56 4.99 2eosA16 TYR 12 HB2 0.12 0.16 -0.04 -0.04 3.06 3.26 2eosA16 TYR 12 HB3 0.07 -0.04 -0.01 -0.04 2.98 2.96 2eosA16 TYR 12 HD2 0.05 0.14 -0.10 -0.04 7.15 7.20 2eosA16 TYR 12 HE2 -0.02 0.04 0.02 -0.04 6.85 6.85 2eosA16 PRO 13 HA 0.12 0.00 0.38 -0.51 4.44 4.42 2eosA16 PRO 13 HB2 0.06 0.16 -0.04 -0.04 2.28 2.41 2eosA16 PRO 13 HB3 0.04 -0.01 0.06 -0.04 2.02 2.07 2eosA16 PRO 13 HG2 0.04 0.01 0.03 -0.04 2.03 2.07 2eosA16 PRO 13 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 2eosA16 PRO 13 HD2 0.00 0.09 0.17 -0.04 3.68 3.91 2eosA16 PRO 13 HD3 -0.00 0.15 -0.28 -0.04 3.65 3.47 2eosA16 CYS 14 H 0.16 0.44 -0.32 -0.55 8.50 8.23 2eosA16 CYS 14 HA 0.20 0.03 0.40 -0.75 4.58 4.46 2eosA16 CYS 14 HB2 0.42 0.23 0.09 -0.04 2.97 3.67 2eosA16 CYS 14 HB3 0.23 -0.34 -0.18 -0.04 2.97 2.64 2eosA16 GLU 15 H 0.10 0.00 0.12 -0.55 8.60 8.28 2eosA16 GLU 15 HA 0.03 0.28 0.73 -0.75 4.29 4.58 2eosA16 GLU 15 HB2 0.03 0.06 -0.00 -0.04 2.09 2.14 2eosA16 GLU 15 HB3 0.02 -0.09 0.10 -0.04 1.99 1.98 2eosA16 GLU 15 HG2 -0.02 -0.02 -0.22 -0.04 2.34 2.04 2eosA16 GLU 15 HG3 -0.00 0.06 -0.04 -0.04 2.34 2.31 2eosA16 ILE 16 H -0.02 -0.09 0.07 -0.55 8.25 7.65 2eosA16 ILE 16 HA -0.15 0.17 0.43 -0.75 4.18 3.87 2eosA16 ILE 16 HB -1.00 -0.21 0.18 -0.04 1.89 0.82 2eosA16 ILE 16 HG12 -0.26 0.06 0.05 -0.04 1.49 1.30 2eosA16 ILE 16 HG13 -0.15 0.06 0.02 -0.04 1.21 1.10 2eosA16 ILE 16 HG23 -0.64 0.04 -0.10 -0.04 0.93 0.19 2eosA16 ILE 16 HD13 0.03 -0.03 0.10 -0.04 0.88 0.94 2eosA16 CYS 17 H -0.08 -0.05 0.01 -0.55 8.50 7.83 2eosA16 CYS 17 HA 0.01 0.25 0.66 -0.75 4.58 4.75 2eosA16 CYS 17 HB2 0.13 0.05 0.00 -0.04 2.97 3.12 2eosA16 CYS 17 HB3 0.21 0.08 0.04 -0.04 2.97 3.26 2eosA16 GLY 18 H 0.17 -0.09 -0.10 -0.55 8.43 7.86 2eosA16 GLY 18 HA2 0.07 0.34 0.09 -0.51 4.01 4.01 2eosA16 GLY 18 HA3 0.05 0.25 0.72 -0.51 4.01 4.53 2eosA16 THR 19 H 0.14 -0.00 -0.02 -0.55 8.28 7.85 2eosA16 THR 19 HA -0.03 0.06 0.37 -0.75 4.39 4.03 2eosA16 THR 19 HB 0.05 -0.11 0.10 -0.04 4.32 4.33 2eosA16 THR 19 HG23 -0.55 0.01 -0.13 -0.04 1.22 0.51 2eosA16 ARG 20 H -0.09 0.10 0.23 -0.55 8.46 8.15 2eosA16 ARG 20 HA 0.16 0.24 0.85 -0.75 4.34 4.84 2eosA16 ARG 20 HB2 -0.02 -0.10 0.08 -0.04 1.90 1.82 2eosA16 ARG 20 HB3 0.07 0.22 -0.08 -0.04 1.80 1.96 2eosA16 ARG 20 HG2 0.05 0.02 -0.03 -0.04 1.67 1.67 2eosA16 ARG 20 HG3 0.03 0.04 0.05 -0.04 1.67 1.74 2eosA16 ARG 20 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.14 2eosA16 ARG 20 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2eosA16 PHE 21 H 0.32 0.62 0.15 -0.55 8.34 8.89 2eosA16 PHE 21 HA 0.00 0.15 0.95 -0.75 4.62 4.97 2eosA16 PHE 21 HB2 0.04 0.08 0.13 -0.04 3.15 3.36 2eosA16 PHE 21 HB3 0.01 -0.10 0.03 -0.04 3.06 2.96 2eosA16 PHE 21 HD2 -0.02 0.04 -0.15 -0.04 7.28 7.11 2eosA16 PHE 21 HE2 -0.39 -0.01 -0.08 -0.04 7.38 6.86 2eosA16 PHE 21 HZ -1.02 -0.00 -0.03 -0.04 7.32 6.23 2eosA16 ARG 22 H 0.08 0.15 0.11 -0.55 8.46 8.25 2eosA16 ARG 22 HA 0.13 0.40 0.31 -0.75 4.34 4.43 2eosA16 ARG 22 HB2 0.01 0.05 0.12 -0.04 1.90 2.05 2eosA16 ARG 22 HB3 0.01 -0.15 0.10 -0.04 1.80 1.72 2eosA16 ARG 22 HG2 -0.08 -0.06 -0.16 -0.04 1.67 1.33 2eosA16 ARG 22 HG3 0.04 0.11 -0.04 -0.04 1.67 1.74 2eosA16 ARG 22 HD2 -0.04 -0.00 0.06 -0.04 3.22 3.20 2eosA16 ARG 22 HD3 -0.10 -0.06 0.02 -0.04 3.22 3.04 2eosA16 HIS 23 H 0.18 0.01 -0.23 -0.55 8.41 7.82 2eosA16 HIS 23 HA -0.18 0.29 0.94 -0.75 4.63 4.92 2eosA16 HIS 23 HB2 -0.04 -0.01 -0.00 -0.04 3.26 3.18 2eosA16 HIS 23 HB3 -0.14 -0.16 0.01 -0.04 3.20 2.86 2eosA16 HIS 23 HD2 -0.04 -0.04 -0.00 -0.04 6.97 6.85 2eosA16 HIS 23 HE1 0.04 0.04 -0.00 -0.04 7.75 7.78 2eosA16 LEU 24 H -0.81 0.20 0.15 -0.55 8.37 7.37 2eosA16 LEU 24 HA -0.29 0.19 0.56 -0.75 4.35 4.06 2eosA16 LEU 24 HB2 -1.28 0.11 0.13 -0.04 1.64 0.56 2eosA16 LEU 24 HB3 -0.37 -0.06 0.17 -0.04 1.64 1.33 2eosA16 LEU 24 HG -0.08 -0.03 -0.13 -0.04 1.64 1.36 2eosA16 LEU 24 HD13 0.07 -0.00 0.01 -0.04 0.93 0.97 2eosA16 LEU 24 HD23 0.14 0.03 -0.00 -0.04 0.89 1.02 2eosA16 GLN 25 H -0.20 0.15 0.07 -0.55 8.47 7.95 2eosA16 GLN 25 HA -0.07 0.09 0.31 -0.75 4.36 3.93 2eosA16 GLN 25 HB2 -0.03 0.08 0.01 -0.04 2.15 2.17 2eosA16 GLN 25 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 2eosA16 GLN 25 HG2 0.00 -0.04 0.02 -0.04 2.40 2.34 2eosA16 GLN 25 HG3 0.01 -0.06 -0.17 -0.04 2.39 2.14 2eosA16 GLN 25 HE21 0.02 -0.01 0.01 -0.04 6.97 6.94 2eosA16 GLN 25 HE22 0.04 0.04 -0.02 -0.04 7.69 7.72 2eosA16 THR 26 H -0.05 -0.03 -0.99 -0.55 8.28 6.65 2eosA16 THR 26 HA -0.06 0.12 0.52 -0.75 4.39 4.22 2eosA16 THR 26 HB 0.05 0.11 -0.00 -0.04 4.32 4.44 2eosA16 THR 26 HG23 0.10 -0.00 -0.05 -0.04 1.22 1.23 2eosA16 LEU 27 H -0.16 0.32 0.08 -0.55 8.37 8.07 2eosA16 LEU 27 HA -1.13 0.02 0.43 -0.75 4.35 2.91 2eosA16 LEU 27 HB2 -0.02 0.09 0.17 -0.04 1.64 1.84 2eosA16 LEU 27 HB3 -0.07 0.02 0.26 -0.04 1.64 1.80 2eosA16 LEU 27 HG 0.00 -0.06 -0.29 -0.04 1.64 1.25 2eosA16 LEU 27 HD13 0.11 -0.03 0.01 -0.04 0.93 0.97 2eosA16 LEU 27 HD23 0.17 0.06 -0.24 -0.04 0.89 0.84 2eosA16 LYS 28 H -0.12 0.53 -0.14 -0.55 8.42 8.13 2eosA16 LYS 28 HA -0.05 0.02 0.34 -0.75 4.32 3.87 2eosA16 LYS 28 HB2 -0.06 0.12 -0.02 -0.04 1.87 1.87 2eosA16 LYS 28 HB3 -0.04 0.01 -0.01 -0.04 1.79 1.70 2eosA16 LYS 28 HG2 -0.02 0.01 -0.00 -0.04 1.46 1.41 2eosA16 LYS 28 HG3 -0.04 -0.02 -0.05 -0.04 1.46 1.31 2eosA16 LYS 28 HD2 -0.05 -0.08 -0.16 -0.04 1.69 1.35 2eosA16 LYS 28 HD3 -0.03 0.03 -0.04 -0.04 1.68 1.60 2eosA16 LYS 28 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 2eosA16 LYS 28 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 2eosA16 SER 29 H -0.13 0.28 -0.67 -0.55 8.46 7.39 2eosA16 SER 29 HA -0.06 0.08 0.57 -0.75 4.49 4.33 2eosA16 SER 29 HB2 -0.08 0.18 0.17 -0.04 3.95 4.18 2eosA16 SER 29 HB3 -0.04 -0.05 0.07 -0.04 3.93 3.87 2eosA16 HIS 30 H -0.19 0.47 -0.19 -0.55 8.41 7.96 2eosA16 HIS 30 HA -0.12 0.07 0.59 -0.75 4.63 4.42 2eosA16 HIS 30 HB2 -0.60 -0.01 0.10 -0.04 3.26 2.71 2eosA16 HIS 30 HB3 -0.81 0.19 0.28 -0.04 3.20 2.81 2eosA16 HIS 30 HD2 0.14 0.00 -0.05 -0.04 6.97 7.02 2eosA16 HIS 30 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.72 2eosA16 LEU 31 H -0.12 0.41 -0.23 -0.55 8.37 7.88 2eosA16 LEU 31 HA -0.10 0.01 0.44 -0.75 4.35 3.95 2eosA16 LEU 31 HB2 -0.04 0.14 0.02 -0.04 1.64 1.72 2eosA16 LEU 31 HB3 0.01 -0.06 0.16 -0.04 1.64 1.71 2eosA16 LEU 31 HG -0.04 0.15 0.11 -0.04 1.64 1.81 2eosA16 LEU 31 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2eosA16 LEU 31 HD23 0.07 -0.05 -0.02 -0.04 0.89 0.85 2eosA16 ARG 32 H -0.13 0.24 -0.96 -0.55 8.46 7.06 2eosA16 ARG 32 HA -0.05 0.07 0.48 -0.75 4.34 4.09 2eosA16 ARG 32 HB2 -0.06 0.31 0.15 -0.04 1.90 2.26 2eosA16 ARG 32 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.67 2eosA16 ARG 32 HG2 -0.03 0.00 0.06 -0.04 1.67 1.66 2eosA16 ARG 32 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.61 2eosA16 ARG 32 HD2 -0.04 -0.07 -0.12 -0.04 3.22 2.95 2eosA16 ARG 32 HD3 -0.06 0.05 0.03 -0.04 3.22 3.21 2eosA16 ILE 33 H -0.18 0.35 -0.08 -0.55 8.25 7.78 2eosA16 ILE 33 HA -0.07 0.02 0.48 -0.75 4.18 3.86 2eosA16 ILE 33 HB -0.09 0.01 0.14 -0.04 1.89 1.91 2eosA16 ILE 33 HG12 -0.35 0.25 0.16 -0.04 1.49 1.51 2eosA16 ILE 33 HG13 -0.62 0.03 -0.31 -0.04 1.21 0.27 2eosA16 ILE 33 HG23 -0.03 -0.02 0.07 -0.04 0.93 0.91 2eosA16 ILE 33 HD13 -0.05 -0.03 -0.01 -0.04 0.88 0.75 2eosA16 HIS 34 H -0.15 0.03 -0.79 -0.55 8.41 6.95 2eosA16 HIS 34 HA -0.04 0.18 0.59 -0.75 4.63 4.61 2eosA16 HIS 34 HB2 -0.12 0.07 0.19 -0.04 3.26 3.36 2eosA16 HIS 34 HB3 -0.05 0.04 0.01 -0.04 3.20 3.16 2eosA16 HIS 34 HD2 -0.30 -0.05 0.01 -0.04 6.97 6.58 2eosA16 HIS 34 HE1 0.09 0.02 -0.02 -0.04 7.75 7.80 2eosA16 THR 35 H 0.07 0.26 0.09 -0.55 8.28 8.15 2eosA16 THR 35 HA 0.02 0.07 0.31 -0.75 4.39 4.04 2eosA16 THR 35 HB 0.01 -0.06 0.10 -0.04 4.32 4.33 2eosA16 THR 35 HG23 -0.00 0.08 0.08 -0.04 1.22 1.34 2eosA16 GLY 36 H -0.01 0.15 -0.26 -0.55 8.43 7.77 2eosA16 GLY 36 HA2 -0.00 -0.01 0.42 -0.51 4.01 3.91 2eosA16 GLY 36 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 2eosA16 SER 37 H -0.02 0.05 -0.09 -0.55 8.46 7.86 2eosA16 SER 37 HA -0.00 -0.07 0.48 -0.75 4.49 4.14 2eosA16 SER 37 HB2 -0.02 -0.14 0.16 -0.04 3.95 3.91 2eosA16 SER 37 HB3 -0.01 0.32 0.19 -0.04 3.93 4.38 2eosA16 GLY 38 H 0.01 -0.02 0.18 -0.55 8.43 8.05 2eosA16 GLY 38 HA2 0.01 -0.10 0.34 -0.51 4.01 3.75 2eosA16 GLY 38 HA3 0.02 0.23 0.76 -0.51 4.01 4.51 2eosA16 PRO 39 HA 0.01 0.00 0.49 -0.51 4.44 4.43 2eosA16 PRO 39 HB2 0.01 0.03 -0.01 -0.04 2.28 2.26 2eosA16 PRO 39 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 2eosA16 PRO 39 HG2 0.01 0.05 0.14 -0.04 2.03 2.19 2eosA16 PRO 39 HG3 0.01 -0.01 0.10 -0.04 2.03 2.09 2eosA16 PRO 39 HD2 0.02 0.15 0.23 -0.04 3.68 4.03 2eosA16 PRO 39 HD3 0.01 0.05 0.18 -0.04 3.65 3.85 2eosA16 SER 40 H 0.00 0.14 0.26 -0.55 8.46 8.32 2eosA16 SER 40 HA 0.00 0.17 0.91 -0.75 4.49 4.83 2eosA16 SER 40 HB2 0.00 -0.15 0.04 -0.04 3.95 3.80 2eosA16 SER 40 HB3 0.01 0.39 -0.05 -0.04 3.93 4.24 2eosA16 SER 41 H 0.00 0.22 0.04 -0.55 8.46 8.17 2eosA16 SER 41 HA 0.00 -0.02 0.53 -0.75 4.49 4.25 2eosA16 SER 41 HB2 0.00 -0.03 -0.15 -0.04 3.95 3.73 2eosA16 SER 41 HB3 0.00 0.05 -0.03 -0.04 3.93 3.91 2eosA16 GLY 42 H -0.00 0.09 0.02 -0.55 8.43 8.00 2eosA16 GLY 42 HA2 -0.00 0.12 0.25 -0.51 4.01 3.86 2eosA16 GLY 42 HA3 -0.00 0.04 0.20 -0.51 4.01 3.74